1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 750057
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1cnccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-23(13-17-4-2-10-22-12-17)15-20(26)9-3-11-24(19(20)25)14-16-5-7-18(21)8-6-16/h2,4-8,10,12,26H,3,9,11,13-15H2,1H3
• InChIKey: RFSZMYQHKXBLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[methyl(3-pyridinylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0069816
• LogD (pH = 7.4): 0.76646674
• Log P: 1.6861477
• 摩尔折射率: 98.5163 cm^3
• 极化性: 37.878075 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6